Alex Granovsky
gran@classic.chem.msu.su
actually, the note on this is printed in the input file:
NUCLEI-NUCLEAR CHARGE POLARIZATION ADJUSTMENT TO VNN= -12.7795680558
Hope this helps.
Kind regards,
Alex Granovsky
On Thu Mar 13 '14 11:49pm, Alex Granovsky wrote
-----------------------------------------------
>Dear Tatiana,
>actually, this is redefined nuclear repulsion term, namely,
>the repulsion of bare nuclei plus PCM's interaction of nuclei
>with polarization charges caused by nuclei. It can be either
>positive or negative, there are no restrictions.
>
>
>Kind regards,
>Alex Granovsky
>
>
>
>
>On Tue Mar 11 '14 12:55pm, Tatiana Alieva wrote
>-----------------------------------------------
>>Dear Alex and Firefly Team,
>>Why are nuclei repulsion energies negative in DPCM energy calculations?
>>See the attached file.
>>In the gas phase they are positive.
>>Thank you in advance for your help and consideration!
>>Tatiana